Compound Detail

CHEMBL211561

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CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL211561
Phase	Preclinical
Structure Type	MOL
InChI Key	PQVCEZVKPWHTFF-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.6

MW (Da)

3.71

ALogP

HBA

HBD

129.6

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 15 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.3	8.3	5.0	1
Tryptase beta-1 CHEMBL2617	Ki	8.27	7.9567	5.4	3
Tryptase CHEMBL3320	Ki	8.26	8.26	5.5	1
Tryptase CHEMBL4749	Ki	7.36	7.36	43.5	1
Trypsin CHEMBL2095204	Ki	6.72	6.72	190.0	2
Tryptase CHEMBL4700	Ki	6.42	6.42	380.0	1
Plasminogen CHEMBL1801	Ki	6.37	6.37	430.0	2
Plasma kallikrein CHEMBL2000	Ki	4.37	4.37	43000.0	2
Prothrombin CHEMBL204	Ki	4.19	4.19	64000.0	2

Parameter	Value	Units	Species
AUC	88.09	ng.hr.mL-1	Rattus norvegicus
CL	93.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	590.0	nM	Rattus norvegicus
F	68.0	%	Mus musculus
F	8.4	%	Rattus norvegicus
F	8.0	%	Rattus norvegicus
F	68.0	%	Mus musculus
Vd	0.91	L.kg-1	Rattus norvegicus
Vd	0.91	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	5.0	nM	8.3	Inhibition of human beta-tryptase	18053726
Tryptase beta-1	Ki	=	5.4	nM	8.27	Inhibition of human B tryptase	16644215
Tryptase beta-1	Ki	=	5.4	nM	8.27	Binding affinity to human tryptase beta2	16725321
Tryptase	Ki	=	5.5	nM	8.26	Binding affinity to rat tryptase	16725321
Tryptase	Ki	=	43.5	nM	7.36	Binding affinity to mouse tryptase	16725321
Tryptase beta-1	Ki	=	46.5	nM	7.33	Binding affinity to recombinant cynomolgus monkey tryptase	16725321
Trypsin	Ki	=	190.0	nM	6.72	Inhibition of trypsin	16644215
Trypsin	Ki	=	190.0	nM	6.72	Binding affinity to trypsin	16725321
Tryptase	Ki	=	380.0	nM	6.42	Binding affinity to dog tryptase	16725321
Plasminogen	Ki	=	430.0	nM	6.37	Inhibition of plasmin	16644215
Plasminogen	Ki	=	430.0	nM	6.37	Binding affinity to plasmin	16725321
Plasma kallikrein	Ki	=	43000.0	nM	4.37	Inhibition of kallikrein	16644215
Plasma kallikrein	Ki	=	43000.0	nM	4.37	Binding affinity to kallikrein	16725321
Prothrombin	Ki	=	64000.0	nM	4.19	Inhibition of thrombin	16644215
Prothrombin	Ki	=	64000.0	nM	4.19	Binding affinity to thrombin	16725321

PubMed	DOI	Target Context	# Activities
16725321	10.1016/j.bmcl.2006.04.088	Rattus norvegicus	8
18053726	10.1016/j.bmc.2007.11.015	Unchecked	6
16725321	10.1016/j.bmcl.2006.04.088	Tryptase	3
16725321	10.1016/j.bmcl.2006.04.088	Mus musculus	3
16725321	10.1016/j.bmcl.2006.04.088	Tryptase beta-1	2
16644215	10.1016/j.bmcl.2006.04.013	Tryptase beta-1	1
16725321	10.1016/j.bmcl.2006.04.088	Chymotrypsinogen B	1
16725321	10.1016/j.bmcl.2006.04.088	Unchecked	1
16725321	10.1016/j.bmcl.2006.04.088	Urokinase-type plasminogen activator	1
16725321	10.1016/j.bmcl.2006.04.088	Granzyme K	1
16725321	10.1016/j.bmcl.2006.04.088	Trypsin	1
16644215	10.1016/j.bmcl.2006.04.013	Granzyme K	1
18053726	10.1016/j.bmc.2007.11.015	Mus musculus	1
16644215	10.1016/j.bmcl.2006.04.013	Prothrombin	1
16644215	10.1016/j.bmcl.2006.04.013	Plasminogen	1
16644215	10.1016/j.bmcl.2006.04.013	Plasma kallikrein	1
16644215	10.1016/j.bmcl.2006.04.013	Vitamin K-dependent protein C	1
16644215	10.1016/j.bmcl.2006.04.013	Chymotrypsinogen B	1
16644215	10.1016/j.bmcl.2006.04.013	Unchecked	1
16644215	10.1016/j.bmcl.2006.04.013	Chymase	1

Data from ChEMBL 36 via Core Engine